Add to ORKGWe present a first-principles study of nitrite sodalite, a synthetic zeolite. The NO2- anions are hosted in octahedral cavities typical of such crystals, and each anion is surrounded by four Na cations in a tetrahedral geometry. We found that NO2- is in a rotational state inside the zeolite's cages. This rotational state explains the orientational disorder experimentally detected in nitrite sodalite
Aluminosilicate sodalites M8(AISiO4)6X2, [M = Na, Li, K, Ag; X = Cl, Br, l, SCN, NO2CrO4, WO...
A local density functional study of Si41O( Al31, H1)-substituted offretites is presented. Proton sit...
The disproportionation of N2O4 into NO3- and NO+ on Y zeolites has been studied through periodic DFT...
We present a first-principles study of nitrite sodalite, a synthetic zeolite. The NO2- anions are ho...
First principles computer simulations for two synthetic sodium sodalites, nitrite-sodalite and hydro...
Green open access version of the paper:First-principles simulation of the intracage oxidation of nit...
We present the results of ab initio molecular dynamics simulations on the structural and dynamical p...
Structural, vibrational, and electronic properties of crystalline sodalite are analyzed using ab ini...
Green Open Access of the paper:Intracage chemistry: nitrite to nitrate oxidation via molecular oxyge...
In continuation of the work described in the preceding paper we have studied a defect with three dif...
A local density functional study of the structure and energetics of offretite, with a Si4+ ion subst...
The Na-23 MAS and double rotation (DOR) NMR spectra of dehydrated zeolite NaY loaded with two molecu...
The detection and rationalization of the coordination of low concentrations of ammonia within Na-zeo...
Aluminosilicate sodalites M8(AISiO4)6X2, [M = Na, Li, K, Ag; X = Cl, Br, l, SCN, NO2CrO4, WO...
A local density functional study of Si41O( Al31, H1)-substituted offretites is presented. Proton sit...
The disproportionation of N2O4 into NO3- and NO+ on Y zeolites has been studied through periodic DFT...
We present a first-principles study of nitrite sodalite, a synthetic zeolite. The NO2- anions are ho...
First principles computer simulations for two synthetic sodium sodalites, nitrite-sodalite and hydro...
Green open access version of the paper:First-principles simulation of the intracage oxidation of nit...
We present the results of ab initio molecular dynamics simulations on the structural and dynamical p...
Structural, vibrational, and electronic properties of crystalline sodalite are analyzed using ab ini...
Green Open Access of the paper:Intracage chemistry: nitrite to nitrate oxidation via molecular oxyge...
In continuation of the work described in the preceding paper we have studied a defect with three dif...
A local density functional study of the structure and energetics of offretite, with a Si4+ ion subst...
The Na-23 MAS and double rotation (DOR) NMR spectra of dehydrated zeolite NaY loaded with two molecu...
The detection and rationalization of the coordination of low concentrations of ammonia within Na-zeo...
Aluminosilicate sodalites M8(AISiO4)6X2, [M = Na, Li, K, Ag; X = Cl, Br, l, SCN, NO2CrO4, WO...
A local density functional study of Si41O( Al31, H1)-substituted offretites is presented. Proton sit...
The disproportionation of N2O4 into NO3- and NO+ on Y zeolites has been studied through periodic DFT...